ChemSpider 2D Image | (2S)-2-[4-(2-Methyl-2-propanyl)benzyl]-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinecarboxylate | C21H30NO4

(2S)-2-[4-(2-Methyl-2-propanyl)benzyl]-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinecarboxylate

  • Molecular FormulaC21H30NO4
  • Average mass360.468 Da
  • Monoisotopic mass360.218018 Da
  • ChemSpider ID5486210

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-[4-(2-Methyl-2-propanyl)benzyl]-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
(2S)-2-[4-(2-Methyl-2-propanyl)benzyl]-1-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinecarboxylate [ACD/IUPAC Name]
(2S)-2-[4-(2-Méthyl-2-propanyl)benzyl]-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinecarboxylate [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 2-[[4-(1,1-dimethylethyl)phenyl]methyl]-, 1-(1,1-dimethylethyl) ester, ion(1-), (2S)- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04241198 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 480.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 244.3±26.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 51.35
ACD/KOC (pH 5.5): 214.31
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.05
Polar Surface Area: 70 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 6.21E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1326
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8153 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.448E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2306
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0070  (months      )
   Biowin4 (Primary Survey Model) :   3.3766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0161
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3208
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.28E-005 Pa (6.21E-007 mm Hg)
  Log Koa (Koawin est  ): 15.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.567 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5080 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.655 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7937
      Log Koc:  3.900 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.135E-019  L/mol-sec
  Kb Half-Life at pH 8: 1.029E+017  years  
  Kb Half-Life at pH 7: 1.029E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.839E+007  hours   (3.266E+006 days)
    Half-Life from Model Lake : 8.552E+008  hours   (3.563E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000109        13.9         1000       
   Water     2.8             1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  44.2            1.3e+004     0          
     Persistence Time: 4.96e+003 hr

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